N-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide

C20H18F3N5O3 — CID 171567085

IUPACN-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide
SMILESN#CC(NC(=O)C1CCCN1C(=O)CNC(=O)C(F)(F)F)c1cncc2ccccc12
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)19(31)26-11-17(29)28-7-3-6-16(28)18(30)27-15(8-24)14-10-25-9-12-4-1-2-5-13(12)14/h1-2,4-5,9-10,15-16H,3,6-7,11H2,(H,26,31)(H,27,30)
InChIKeyFRHULVGNECPMNK-UHFFFAOYSA-N
MW433.39 g/mol
LogP1.59
Rot. Bonds5

About N-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide

N-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 171567085) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is N-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID171567085
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC NameN-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide
SMILESN#CC(NC(=O)C1CCCN1C(=O)CNC(=O)C(F)(F)F)c1cncc2ccccc12
InChIInChI=1S/C20H18F3N5O3/c21-20(22,23)19(31)26-11-17(29)28-7-3-6-16(28)18(30)27-15(8-24)14-10-25-9-12-4-1-2-5-13(12)14/h1-2,4-5,9-10,15-16H,3,6-7,11H2,(H,26,31)(H,27,30)
InChIKeyFRHULVGNECPMNK-UHFFFAOYSA-N
XLogP1.59
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide (CID 171567085) is N-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide is N#CC(NC(=O)C1CCCN1C(=O)CNC(=O)C(F)(F)F)c1cncc2ccccc12.
What is the InChIKey of N-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is FRHULVGNECPMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c21-20(22,23)19(31)26-11-17(29)28-7-3-6-16(28)18(30)27-15(8-24)14-10-25-9-12-4-1-2-5-13(12)14/h1-2,4-5,9-10,15-16H,3,6-7,11H2,(H,26,31)(H,27,30).
What are the key properties of N-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide?
N-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano(isoquinolin-4-yl)methyl]-1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171567085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).